[(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-4-acetyloxy-4a-(acetyloxymethyl)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 3-methylbut-2-enoate

C39H60O8 — CID 163025289

About [(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-4-acetyloxy-4a-(acetyloxymethyl)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 3-methylbut-2-enoate

[(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-4-acetyloxy-4a-(acetyloxymethyl)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 3-methylbut-2-enoate (PubChem CID 163025289) has the molecular formula C39H60O8 and a molecular weight of 656.90 g/mol. Its IUPAC name is [(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-4-acetyloxy-4a-(acetyloxymethyl)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 3-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-4-acetyloxy-4a-(acetyloxymethyl)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 3-methylbut-2-enoate
• PubChem CID: 163025289
• Molecular Formula: C39H60O8
• Molecular Weight: 656.90 g/mol
• Exact Mass: 656.43
• IUPAC Name: [(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-4-acetyloxy-4a-(acetyloxymethyl)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 3-methylbut-2-enoate
• SMILES: CC(=O)OC[C@@]12[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]1CC(C)(C)[C@@H](OC(=O)C=C(C)C)[C@@H]2OC(C)=O
• InChI: InChI=1S/C39H60O8/c1-22(2)18-31(44)47-32-33(46-24(4)41)39(21-45-23(3)40)26(19-34(32,5)6)25-12-13-28-36(9)16-15-29(42)35(7,8)27(36)14-17-37(28,10)38(25,11)20-30(39)43/h12,18,26-30,32-33,42-43H,13-17,19-21H2,1-11H3/t26-,27+,28-,29+,30-,32+,33+,36+,37-,38-,39+/m1/s1
• InChIKey: NLIMRLFEDZEWGJ-XAAGQVMCSA-N
• XLogP: 6.71
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.90
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-4-acetyloxy-4a-(acetyloxymethyl)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 3-methylbut-2-enoate?

The IUPAC name of [(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-4-acetyloxy-4a-(acetyloxymethyl)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 3-methylbut-2-enoate (CID 163025289) is [(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-4-acetyloxy-4a-(acetyloxymethyl)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 3-methylbut-2-enoate.

What is the SMILES notation for [(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-4-acetyloxy-4a-(acetyloxymethyl)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 3-methylbut-2-enoate?

The canonical SMILES for [(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-4-acetyloxy-4a-(acetyloxymethyl)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 3-methylbut-2-enoate is CC(=O)OC[C@@]12[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]1CC(C)(C)[C@@H](OC(=O)C=C(C)C)[C@@H]2OC(C)=O.

What is the InChIKey of [(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-4-acetyloxy-4a-(acetyloxymethyl)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 3-methylbut-2-enoate?

The InChIKey is NLIMRLFEDZEWGJ-XAAGQVMCSA-N. The full InChI is InChI=1S/C39H60O8/c1-22(2)18-31(44)47-32-33(46-24(4)41)39(21-45-23(3)40)26(19-34(32,5)6)25-12-13-28-36(9)16-15-29(42)35(7,8)27(36)14-17-37(28,10)38(25,11)20-30(39)43/h12,18,26-30,32-33,42-43H,13-17,19-21H2,1-11H3/t26-,27+,28-,29+,30-,32+,33+,36+,37-,38-,39+/m1/s1.

What are the key properties of [(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-4-acetyloxy-4a-(acetyloxymethyl)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 3-methylbut-2-enoate?

[(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-4-acetyloxy-4a-(acetyloxymethyl)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 3-methylbut-2-enoate has a molecular weight of 656.90 g/mol, XLogP of 6.71, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-4-acetyloxy-4a-(acetyloxymethyl)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 3-methylbut-2-enoate is sourced from PubChem (CID 163025289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).